methyl 2-fluoro-4-iodopyridine-3-carboxylate

• ChemBase ID: 70924
• Molecular Formular: C7H5FINO2
• Molecular Mass: 281.0229732
• Monoisotopic Mass: 280.93490463
• SMILES: C(=O)(c1c(ccnc1F)I)OC
• Canonical SMILES: COC(=O)c1c(I)ccnc1F
• InChI: InChI=1S/C7H5FINO2/c1-12-7(11)5-4(9)2-3-10-6(5)8/h2-3H,1H3
• InChIKey: SEKGCCUEERLGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-4-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-fluoro-4-iodopyridine-3-carboxylate
• Synonyms: Methyl 2-fluoro-4-iodonicotinate

Database IDs

• CAS Number: 884494-84-2
• MDL Number: MFCD04972401
• PubChem SID: 162036632
• PubChem CID: 44754791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2246275
• LogD (pH = 7.4): 2.2246275
• Log P: 2.2246275
• Molar Refractivity: 50.52 cm^3
• Polarizability: 19.119225 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%